3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C17H16N4O3 — CID 136779562

IUPAC3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3cccc(O)c3)[nH]c2=O)cc1
InChIInChI=1S/C17H16N4O3/c1-24-14-7-5-11(6-8-14)9-15-16(23)19-17(21-20-15)18-12-3-2-4-13(22)10-12/h2-8,10,22H,9H2,1H3,(H2,18,19,21,23)
InChIKeyDGESDYBIYYXIRX-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.21
Rot. Bonds5

About 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136779562) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136779562
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3cccc(O)c3)[nH]c2=O)cc1
InChIInChI=1S/C17H16N4O3/c1-24-14-7-5-11(6-8-14)9-15-16(23)19-17(21-20-15)18-12-3-2-4-13(22)10-12/h2-8,10,22H,9H2,1H3,(H2,18,19,21,23)
InChIKeyDGESDYBIYYXIRX-UHFFFAOYSA-N
XLogP2.21
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
CID 136778867
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561070
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064
3-(4-methoxyanilino)phenol
CID 15574559
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779931

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136779562) is 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(Nc3cccc(O)c3)[nH]c2=O)cc1.
What is the InChIKey of 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DGESDYBIYYXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-24-14-7-5-11(6-8-14)9-15-16(23)19-17(21-20-15)18-12-3-2-4-13(22)10-12/h2-8,10,22H,9H2,1H3,(H2,18,19,21,23).
What are the key properties of 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 324.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).